4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

C31H40N2O4S2 — CID 98276380

About 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide

4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (PubChem CID 98276380) has the molecular formula C31H40N2O4S2 and a molecular weight of 568.81 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• PubChem CID: 98276380
• Molecular Formula: C31H40N2O4S2
• Molecular Weight: 568.81 g/mol
• Exact Mass: 568.24
• IUPAC Name: 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C31H40N2O4S2/c1-22(2)14-17-32(39(35,36)27-12-6-24(5)7-13-27)20-31(34)33-18-15-30-28(16-19-38-30)29(33)21-37-26-10-8-25(9-11-26)23(3)4/h6-13,16,19,22-23,29H,14-15,17-18,20-21H2,1-5H3/t29-/m1/s1
• InChIKey: LSGZXAOUBAFYQA-GDLZYMKVSA-N
• XLogP: 6.42
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.81
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The IUPAC name of 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide (CID 98276380) is 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The canonical SMILES for 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

The InChIKey is LSGZXAOUBAFYQA-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H40N2O4S2/c1-22(2)14-17-32(39(35,36)27-12-6-24(5)7-13-27)20-31(34)33-18-15-30-28(16-19-38-30)29(33)21-37-26-10-8-25(9-11-26)23(3)4/h6-13,16,19,22-23,29H,14-15,17-18,20-21H2,1-5H3/t29-/m1/s1.

What are the key properties of 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide?

4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide has a molecular weight of 568.81 g/mol, XLogP of 6.42, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(3-methylbutyl)-N-[2-oxo-2-[(4S)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 98276380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).